(5S)-5-(2-methylpropyl)-3-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]imidazolidine-2,4-dione

• ChemBase ID: 214746
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)N[C@H](C1=O)CC(C)C)c1cc2nc(oc2cc1)c1ccncc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)N(C1=O)c1ccc2c(c1)nc(o2)c1ccncc1)C
• InChI: InChI=1S/C19H18N4O3/c1-11(2)9-15-18(24)23(19(25)22-15)13-3-4-16-14(10-13)21-17(26-16)12-5-7-20-8-6-12/h3-8,10-11,15H,9H2,1-2H3,(H,22,25)/t15-/m0/s1
• InChIKey: HXMFMNMVHJQEQY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-(2-methylpropyl)-3-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-(2-methylpropyl)-3-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164270656
• PubChem CID: 7097007

CALCULATED PROPERTIES

• Acid pKa: 13.380231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4071786
• LogD (pH = 7.4): 2.407995
• Log P: 2.408006
• Molar Refractivity: 103.4977 cm^3
• Polarizability: 37.768425 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds